tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate

C21H32O2 — CID 20587124

IUPACtert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C21H32O2/c1-20(2,3)23-17(22)11-21(4,5)16-10-14-9-15(16)19-13-7-6-12(8-13)18(14)19/h6-7,12-16,18-19H,8-11H2,1-5H3
InChIKeyPCEKLWPUPMZFRT-UHFFFAOYSA-N
MW316.49 g/mol
LogP4.84
Rot. Bonds3

About tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate

tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate (PubChem CID 20587124) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate.

Molecular Properties

Compound Nametert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate
PubChem CID20587124
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Nametert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate
SMILESCC(C)(C)OC(=O)CC(C)(C)C1CC2CC1C1C3C=CC(C3)C21
InChIInChI=1S/C21H32O2/c1-20(2,3)23-17(22)11-21(4,5)16-10-14-9-15(16)19-13-7-6-12(8-13)18(14)19/h6-7,12-16,18-19H,8-11H2,1-5H3
InChIKeyPCEKLWPUPMZFRT-UHFFFAOYSA-N
XLogP4.84
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.49
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyclooctane_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate?
The IUPAC name of tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate (CID 20587124) is tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate.
What is the SMILES notation for tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate?
The canonical SMILES for tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate is CC(C)(C)OC(=O)CC(C)(C)C1CC2CC1C1C3C=CC(C3)C21.
What is the InChIKey of tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate?
The InChIKey is PCEKLWPUPMZFRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32O2/c1-20(2,3)23-17(22)11-21(4,5)16-10-14-9-15(16)19-13-7-6-12(8-13)18(14)19/h6-7,12-16,18-19H,8-11H2,1-5H3.
What are the key properties of tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate?
tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate has a molecular weight of 316.49 g/mol, XLogP of 4.84, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-methyl-3-(4-tetracyclo[6.2.1.13,6.02,7]dodec-9-enyl)butanoate is sourced from PubChem (CID 20587124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).